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Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18340202973616528096 10411042 1 18045784752145822983 11049842 53 17832453928891116582 11135609 149 17617640495179008479 11136131 41 17614570237964886745 11297750 10 18120085350341315935 12293681 160 18195503940888009957 12608794 3 18200331930220043041 12741549 16 17845939653437480379 12788726 201 18198891527064102953 12988421 55 17832981651296370204 13140716 1 18340212993464025429 13540713 4 17684916292020567615 140371 6 18341341015153563820 14565420 104 17407127555968403352 14790565 3 17690278210195463402 14844126 61 18333450949671776090 14866123 147 18334576871760563971 15042514 8 18335140924797751062 15064981 194 18335713732508180028 15347590 135 18055360145756792625 15775530 1 18049994799727826573 15878777 1 14525136983502543948 15927050 60 17693377742090381485 15950262 2 14977172860006405129 15968369 26 16383947869541193443 16114785 44 18127702530290796801 17980427 26 17332235399473477116 18393751 57 17906464229415362904 19246450 95 16893684166929865848 20642791 13 18057040203412890957 21033650 10 17772765874988710620 21639891 77 18337672022508641611 22956985 138 17758957412928157228 23559900 14 18191857040626690390 283562 15 18196365919307542173 32027 91 17904478859460904811 3418910 222 18264491853708276540 3633792 109 17827903045166930989 376196 1 17340407026136743492 4144715 1 18341614764538545688 4409770 3 18260259746840717655 4616759 239 18268409306030739120 463206 1 17827082011230982234 5171179 24 18053372495068393119 563151 97 17905034855545523005 6058803 2 18114759178851878244 6376802 137 18261960777207251322 6697151 62 18053372477783756655 70251023 43 17755022230737533331 7970288 3 17900261102607479410 79837 15 18194406593680748154 9555976 147 18409733929369026324 9981440 41 18046631105431180041 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 662.17 12.32 9.03 1.61 31.51 4.84 -0.14 -10.13 2.92 -17.26 7.3 -0.39 1.27 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1413.446 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 25 22 37 30 33 32 40 42 21 24 16 20 36 44 15 41 18 6 12 5 3 29 27 28 38 45 26 4 8 9 39 43 34 14 7 10 35 17 2 13 31 11 23 19 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.68 11 0.3 12 -0.18 13 0.27 14 0.27 15 -0.33 16 0.48 17 0.27 2 -0.57 22 -0.15 25 0.28 26 0.57 27 -0.15 28 -0.15 29 0.33 3 -0.36 30 -0.15 31 0.08 32 0.27 33 0.27 34 0.28 4 -0.81 5 -0.66 53 0.27 6 0.03 60 0.15 61 0.15 64 0.15 65 0.4 7 -0.81 8 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 6 donor 1 7 cation 5 18 20 21 23 24 rings 5 6 12 15 19 22 rings 6 19 22 27 28 30 31 rings 6 4 8 9 10 13 14 rings 6 5 8 11 12 15 16 rings 34 1 1 0 0 0 0 0 1 1